6-ethyl-7-hydroxy-4-phenyl-2H-chromen-2-one - ≥95% , CAS No.130182-00-2

CAS: 130182-00-2 Cat. No.: E1333767 Molecular Weight: 266.3 PubChem CID: 5413035

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCC1=CC2=C(C=C1O)OC(=O)C=C2C3=CC=CC=C3
• IUPAC Name: 6-ethyl-7-hydroxy-4-phenylchromen-2-one
• InChIKey: FRFGBBUZDWJTET-UHFFFAOYSA-N
• INCHI: 1S/C17H14O3/c1-2-11-8-14-13(12-6-4-3-5-7-12)9-17(19)20-16(14)10-15(11)18/h3-10,18H,2H2,1H3
• Isomeric SMILES: CCC1=CC2=C(C=C1O)OC(=O)C=C2C3=CC=CC=C3
• PubChem CID: 5413035
• Molecular Weight: 266.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Neoflavonoids
      • Subclass Neoflavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Neoflavonoids
• Subclass: Neoflavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Neoflavones
• Alternative Parents: 7-hydroxycoumarins 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylcoumarin - 7-hydroxycoumarin - Hydroxycoumarin - Coumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 266.290 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 266.094 Da
• Monoisotopic Mass: 266.094 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 395.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1